The CP2K project : input section SPINSPIN

Section SPINSPIN

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%PROPERTIES%LINRES%SPINSPIN.

Compute indirect spin-spin coupling constants. This section can not be repeated and can be optional.

Subsections

Section keywords

Keyword descriptions

_SECTION_PARAMETERS_
&SPINSPIN T
controls the activation of the nmr calculation
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
RESTART_SPINSPIN
RESTART_SPINSPIN
Restart the spin-spin calculation from a previous run (NOT WORKING YET)
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
ISSC_ON_ATOM_LIST
ISSC_ON_ATOM_LIST 1 2 10
Atoms for which the issc is computed.
This optional keyword expects a list of integers, and may repeat
DO_FC
DO_FC F
Compute the Fermi contact contribution
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: T
DO_SD
DO_SD F
Compute the spin-dipolar contribution
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: T
DO_PSO
DO_PSO F
Compute the paramagnetic spin-orbit contribution
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: T
DO_DSO
DO_DSO F
Compute the diamagnetic spin-orbit contribution (NOT YET IMPLEMENTED)
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: T


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